@MOLECULE 91800115 54 57 1 SMALL USER_CHARGES @ATOM 1 Cl1 -5.5806 -1.5310 -3.8100 Cl 1 noname -0.0842 2 O1 0.2190 -5.5213 -2.5768 O.3 1 noname -0.3331 3 O2 0.3562 -3.5998 -1.2216 O.3 1 noname -0.3158 4 O3 4.3123 -5.6088 -3.1507 O.3 1 noname -0.3873 5 O4 2.8327 -3.1479 -3.3590 O.3 1 noname -0.3849 6 O5 2.3246 -7.9504 -3.4416 O.3 1 noname -0.3869 7 O6 -0.4274 -6.3168 0.1106 O.3 1 noname -0.2098 8 O7 1.7633 -6.5036 0.2884 O.2 1 noname -0.2442 9 O8 0.9293 -1.5175 1.1954 O.2 1 noname -0.2558 10 N1 -1.2547 -1.4578 0.4161 N.3 1 noname -0.1169 11 N2 0.4712 -1.3810 -2.0139 N.2 1 noname -0.2310 12 C1 2.8899 -5.5876 -3.2315 C.3 1 noname 0.1139 13 C2 2.3916 -4.2667 -2.5895 C.3 1 noname 0.1335 14 C3 2.3112 -6.8561 -2.5304 C.3 1 noname 0.1186 15 C4 0.8353 -4.2201 -2.4512 C.3 1 noname 0.1900 16 C5 0.8713 -6.6409 -1.9489 C.3 1 noname 0.1743 17 C6 0.7408 -2.2214 -0.9570 C.3 1 noname 0.2256 18 C7 0.7730 -6.5032 -0.4738 C.2 1 noname 0.1515 19 C8 0.1060 -1.7137 0.2727 C.2 1 noname 0.1600 20 C9 -2.2294 -1.5220 -0.6454 C.2 1 noname 0.0066 21 C10 -0.6534 -1.0345 -2.5579 C.2 1 noname 0.0127 22 C11 -1.9341 -1.4221 -2.0551 C.2 1 noname 0.0058 23 C12 -0.5039 -0.2669 -3.7286 C.2 1 noname -0.0298 24 C13 -1.6652 -1.1017 1.7664 C.3 1 noname -0.0005 25 C14 -3.6262 -1.6396 -0.3386 C.2 1 noname -0.0168 26 C15 -2.9983 -1.6002 -3.0135 C.2 1 noname 0.0045 27 C16 -4.6569 -1.6361 -1.2914 C.2 1 noname -0.0130 28 C17 -4.3528 -1.6146 -2.6475 C.2 1 noname -0.0052 29 C18 0.5389 -0.4975 -4.6731 C.2 1 noname -0.0345 30 C19 -1.4666 0.7281 -4.0691 C.2 1 noname -0.0345 31 C20 0.5930 0.1951 -5.9022 C.2 1 noname -0.0532 32 C21 -1.4696 1.3461 -5.3305 C.2 1 noname -0.0532 33 C22 -0.4251 1.1037 -6.2380 C.2 1 noname -0.0523 34 H1 2.6155 -5.5875 -4.2903 H 1 noname 0.0658 35 H2 2.8472 -4.1796 -1.5986 H 1 noname 0.0682 36 H3 2.9950 -7.1603 -1.7342 H 1 noname 0.0662 37 H4 0.4174 -3.6662 -3.2961 H 1 noname 0.0952 38 H5 0.2510 -7.4924 -2.2285 H 1 noname 0.0743 39 H6 1.8372 -2.2016 -0.8372 H 1 noname 0.0968 40 H7 4.5776 -6.4859 -3.4977 H 1 noname 0.2106 41 H8 3.8096 -3.2228 -3.4041 H 1 noname 0.2108 42 H9 3.2788 -8.1032 -3.6063 H 1 noname 0.2107 43 H10 -0.4504 -6.1830 1.0825 H 1 noname 0.2214 44 H11 -2.3477 -1.8379 2.1906 H 1 noname 0.0403 45 H12 -2.1473 -0.1242 1.7536 H 1 noname 0.0403 46 H13 -0.7826 -1.0839 2.4057 H 1 noname 0.0403 47 H14 -3.9653 -1.6900 0.6127 H 1 noname 0.0640 48 H15 -2.7766 -1.6343 -4.0182 H 1 noname 0.0645 49 H16 -5.6368 -1.6253 -1.0013 H 1 noname 0.0638 50 H17 1.2668 -1.2080 -4.5052 H 1 noname 0.0629 51 H18 -2.2105 0.9775 -3.4167 H 1 noname 0.0629 52 H19 1.3466 0.0057 -6.5657 H 1 noname 0.0622 53 H20 -2.2453 1.9708 -5.5851 H 1 noname 0.0622 54 H21 -0.4181 1.5844 -7.1404 H 1 noname 0.0622 @BOND 1 1 28 1 2 2 15 1 3 2 16 1 4 15 3 1 5 17 3 1 6 12 4 1 7 4 40 1 8 13 5 1 9 5 41 1 10 14 6 1 11 6 42 1 12 7 18 1 13 7 43 1 14 8 18 2 15 9 19 2 16 10 19 1 17 10 20 1 18 10 24 1 19 11 17 1 20 11 21 2 21 12 13 1 22 12 14 1 23 12 34 1 24 13 15 1 25 13 35 1 26 14 16 1 27 14 36 1 28 15 37 1 29 16 18 1 30 16 38 1 31 17 19 1 32 17 39 1 33 20 22 2 34 20 25 1 35 21 22 1 36 21 23 1 37 22 26 1 38 23 29 2 39 23 30 1 40 24 44 1 41 24 45 1 42 24 46 1 43 25 27 2 44 25 47 1 45 26 28 2 46 26 48 1 47 27 28 1 48 27 49 1 49 29 31 1 50 29 50 1 51 30 32 2 52 30 51 1 53 31 33 2 54 31 52 1 55 32 33 1 56 32 53 1 57 33 54 1 @SUBSTRUCTURE 1 noname 1